(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C21H15N3O5S — CID 135834289

IUPAC(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(O)c(/N=C2\NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)c1
InChIInChI=1S/C21H15N3O5S/c1-12-5-7-17(25)16(9-12)22-21-23-20(26)19(30-21)11-15-6-8-18(29-15)13-3-2-4-14(10-13)24(27)28/h2-11,25H,1H3,(H,22,23,26)/b19-11+
InChIKeyGAPLBCJLDSRJJK-YBFXNURJSA-N
MW421.43 g/mol
LogP4.76
Rot. Bonds4

About (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135834289) has the molecular formula C21H15N3O5S and a molecular weight of 421.43 g/mol. Its IUPAC name is (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135834289
Molecular FormulaC21H15N3O5S
Molecular Weight421.43 g/mol
Exact Mass421.07
IUPAC Name(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(O)c(/N=C2\NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)c1
InChIInChI=1S/C21H15N3O5S/c1-12-5-7-17(25)16(9-12)22-21-23-20(26)19(30-21)11-15-6-8-18(29-15)13-3-2-4-14(10-13)24(27)28/h2-11,25H,1H3,(H,22,23,26)/b19-11+
InChIKeyGAPLBCJLDSRJJK-YBFXNURJSA-N
XLogP4.76
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135502522
(5Z)-2-(3,4-dimethylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782314
2-(4-hydroxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135487218
(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 137118146
(5E)-2-(2-methoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844528
(5E)-2-(2,5-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135404484
(5E)-2-(2-fluorophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135563067
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135480912
(5E)-2-(2-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135844530
2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135469403
(5E)-2-(2,4-dimethylphenyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 135508983
(5Z)-2-(4-bromophenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 136782318

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 135834289) is (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(O)c(/N=C2\NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)S2)c1.
What is the InChIKey of (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GAPLBCJLDSRJJK-YBFXNURJSA-N. The full InChI is InChI=1S/C21H15N3O5S/c1-12-5-7-17(25)16(9-12)22-21-23-20(26)19(30-21)11-15-6-8-18(29-15)13-3-2-4-14(10-13)24(27)28/h2-11,25H,1H3,(H,22,23,26)/b19-11+.
What are the key properties of (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(2-hydroxy-5-methylphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135834289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).